Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK12140040
Common NameBavachinin
Systematic Name-
Synonyms-
Exact Mass
338.1518 (neutral)    Calculate m/z:
FormulaC21H22O4
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavanones [PK1214]
PubChem CID122835
METABOLOMICS IDFL2F1ANI0007
InChIKeyVOCGSQHKPZSIKB-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)
12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3
SMILESC1(OC)=CC2OC(C3C=CC(O)=CC=3)CC(=O)C=2C=C1C/C=C(/C)\C
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings3Aromatic Rings2Rotatable Bonds4
 van der Waals
Molecular Volume
327.02Topological Polar
Surface Area
57.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP4.62Molar
Refractivity
96.55